LiHS

Elasticity Data ELA

MP-ID: mp-644271 · Space group: Ama2 (#40)

Materials Project API

Basic Information

Formula

LiHS

MP-ID

mp-644271

Elements

Sites

Density

1.4189

g/cm³

Volume

93.66

Å³

Cell a

6.0954

Cell b

3.9202

Cell c

3.9202

α Angle

91.16

β Angle

90.00

γ Angle

90.00

Space Group

Ama2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.69	3.9194	1.6	(0,1,0)
27.05	3.2967	100.0	(1,1,0)
29.30	3.0477	15.7	(2,0,0)
31.96	2.8000	9.7	(0,1,-1)
32.64	2.7438	9.6	(0,1,1)
37.38	2.4059	1.9	(2,1,0)
43.91	2.0619	14.1	(2,1,-1)
44.43	2.0391	13.8	(2,1,1)
46.33	1.9597	12.6	(0,2,0)
50.60	1.8038	14.1	(3,1,0)
54.03	1.6973	10.3	(1,2,-1)
54.91	1.6721	10.4	(1,2,1)
55.77	1.6484	7.1	(2,2,0)
60.78	1.5239	2.8	(4,0,0)
66.82	1.4000	1.8	(0,2,-2)
68.38	1.3719	1.8	(0,2,2)
70.34	1.3385	1.6	(4,1,-1)
70.64	1.3334	4.6	(3,2,-1)
70.72	1.3322	1.7	(4,1,1)
71.40	1.3211	4.7	(3,2,1)
74.24	1.2775	4.2	(1,3,0)
74.60	1.2722	1.3	(2,2,-2)
76.09	1.2510	1.5	(2,2,2)
76.37	1.2471	1.2	(0,3,-1)

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Energy Properties

Formation Energy/atom

-0.93513

eV/atom

Energy/atom

-4.08229

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-5.5023

eV/atom

Volume/atom

15.61

Å³

c/a Ratio

0.6432

Electronic Properties

Metallic

Non-metal

Band Gap

3.498

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

21.446

GPa

G_VRH

7.822

GPa

Young's Modulus E

20.922

GPa

Poisson Ratio ν

0.337

Pugh Ratio K/G

2.742

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.611

Lame λ

16.231

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.6110

Homogeneous Poisson ν

0.3370

Debye Temperature

316.6

Sound Velocity

2,635.3

m/s

Homogeneity

0.3370

Related Tasks

Related computation task IDs (3)

aaabndpk aaaclsgn aaaemcqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644271

Reference Citation

The crystal structure and related material properties of LiHS were obtained from the Materials Project database (MP-ID: mp-644271, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_LiHS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09541482
_cell_length_b   3.92023637
_cell_length_c   3.92023637
_cell_angle_alpha   91.16299734
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHS
_chemical_formula_sum   'Li2 H2 S2'
_cell_volume   93.65658119
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.00000000  0.50312984  0.50312984  1.0
  Li  Li1  1  0.50000000  0.50312984  0.50312984  1.0
  H  H2  1  0.75000000  0.98561304  0.12999181  1.0
  H  H3  1  0.25000000  0.12999181  0.98561304  1.0
  S  S4  1  0.25000000  0.47238614  -0.00025066  1.0
  S  S5  1  0.75000000  -0.00025066  0.47238614  1.0

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